2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole

C16H13ClF2N2 — CID 115509139

IUPAC2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole
SMILESCc1cc(C)cc(-n2c(CCl)nc3c(F)cc(F)cc32)c1
InChIInChI=1S/C16H13ClF2N2/c1-9-3-10(2)5-12(4-9)21-14-7-11(18)6-13(19)16(14)20-15(21)8-17/h3-7H,8H2,1-2H3
InChIKeySRODVAAXVXPIRS-UHFFFAOYSA-N
MW306.74 g/mol
LogP4.66
Rot. Bonds2

About 2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole

2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole (PubChem CID 115509139) has the molecular formula C16H13ClF2N2 and a molecular weight of 306.74 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole
PubChem CID115509139
Molecular FormulaC16H13ClF2N2
Molecular Weight306.74 g/mol
Exact Mass306.07
IUPAC Name2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole
SMILESCc1cc(C)cc(-n2c(CCl)nc3c(F)cc(F)cc32)c1
InChIInChI=1S/C16H13ClF2N2/c1-9-3-10(2)5-12(4-9)21-14-7-11(18)6-13(19)16(14)20-15(21)8-17/h3-7H,8H2,1-2H3
InChIKeySRODVAAXVXPIRS-UHFFFAOYSA-N
XLogP4.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-4,6-difluoro-1-(3-methoxyphenyl)benzimidazole
CID 115509147
2-(chloromethyl)-1-(2-chlorophenyl)-4,6-difluorobenzimidazole
CID 115509136
5-bromo-2-(chloromethyl)-1-(3-fluoro-5-methylphenyl)benzimidazole
CID 79050150
1-(2-bromo-5-chlorophenyl)-2-(chloromethyl)-4,6-difluorobenzimidazole
CID 115509666
2-(chloromethyl)-4,6-difluoro-1-(2-methylpropyl)benzimidazole
CID 115509041
2-(chloromethyl)-6,7-difluoro-1-(3-fluoro-5-methylphenyl)benzimidazole
CID 79046056
2-(chloromethyl)-1-cyclopropyl-4,6-difluorobenzimidazole
CID 115509040
5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole
CID 79281545
2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 115509254
2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 115509425
2-(chloromethyl)-1-(2,3-dimethylcyclopentyl)-4,6-difluorobenzimidazole
CID 115509592
2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 115509344

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole (CID 115509139) is 2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole is Cc1cc(C)cc(-n2c(CCl)nc3c(F)cc(F)cc32)c1.
What is the InChIKey of 2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole?
The InChIKey is SRODVAAXVXPIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N2/c1-9-3-10(2)5-12(4-9)21-14-7-11(18)6-13(19)16(14)20-15(21)8-17/h3-7H,8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole?
2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole has a molecular weight of 306.74 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole is sourced from PubChem (CID 115509139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).